N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 784756
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4O3/c1-23-13-4-2-3-11-12(7-14(21)20-15(11)13)16(22)18-6-5-10-8-17-9-19-10/h2-4,8-9,12H,5-7H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: KSODPVDQKZKXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.156656
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8661868
• LogD (pH = 7.4): -0.12912
• Log P: -0.077086724
• 摩尔折射率: 85.3525 cm^3
• 极化性: 32.014534 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.25
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5